Materials Data on AgPt by Materials Project

Abstract

PtAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ag2+ atoms to form PtAg6Pt6 cuboctahedra that share corners with twelve PtAg6Pt6 cuboctahedra, edges with twelve PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent PtAg6Pt6 cuboctahedra, and faces with twelve AgAg6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. All Pt–Ag bond lengths are 2.89 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ag2+ atoms to form PtAg6Pt10 cuboctahedra that share corners with ten AgAg6Pt6 cuboctahedra, corners with twelve PtAg6Pt6 cuboctahedra, edges with eight AgAg6Pt6 cuboctahedra, edges with sixteen PtAg6Pt6 cuboctahedra, faces with sixteen equivalent PtAg6Pt10 cuboctahedra, and faces with eighteen AgAg6Pt6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.83–5.66 Å. All Pt–Ag bond lengths are 2.89 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six equivalent Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with twelve AgAg6Pt6 cuboctahedra, edges with twelve equivalent PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with twelve equivalent PtAg6Pt6 cuboctahedra. All Ag–Ag bond lengths are 2.83 Å. In the second Ag2+ site, Ag2+ is bonded to six Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with five equivalent PtAg6Pt10 cuboctahedra, corners with twelve AgAg6Pt6 cuboctahedra, edges with ten PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with fifteen PtAg6Pt6 cuboctahedra. All Ag–Pt bond lengths are 2.89 Å. All Ag–Ag bond lengths are 2.83 Å. In the third Ag2+ site, Ag2+ is bonded to six Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with five equivalent PtAg6Pt10 cuboctahedra, corners with twelve AgAg6Pt6 cuboctahedra, edges with ten PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with fifteen PtAg6Pt6 cuboctahedra. All Ag–Ag bond lengths are 2.83 Å.